============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 19 0.900 -6.331 8.516 0.271 -99.200 -91.000 TYR 32 0.840 -2.163 0.429 0.683 -99.200 -91.000 HIS 38 0.900 -17.497 -2.721 -0.970 -99.200 -91.000 HIS 43 0.900 -1.764 -2.471 9.940 -99.200 -91.000 HIS 56 0.900 8.680 -4.912 -4.744 -99.200 -91.000 TRP 57 1.040 4.662 0.293 -1.349 -99.200 -91.000 TRP6 57 1.020 5.113 2.267 -0.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA2 GLU 957 HA -0.01 -0.08 0.23 -0.75 4.29 3.68 1ppqA2 GLU 957 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1ppqA2 GLU 957 HB3 -0.01 -0.12 0.01 -0.04 1.99 1.83 1ppqA2 GLU 957 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 1ppqA2 GLU 957 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1ppqA2 ALA 958 H -0.01 0.10 0.07 -0.55 8.40 8.01 1ppqA2 ALA 958 HA -0.01 0.23 0.67 -0.75 4.34 4.47 1ppqA2 ALA 958 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1ppqA2 GLU 959 H -0.01 0.09 -0.60 -0.55 8.60 7.53 1ppqA2 GLU 959 HA -0.02 0.14 0.76 -0.75 4.29 4.42 1ppqA2 GLU 959 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 1ppqA2 GLU 959 HB3 -0.02 0.03 0.02 -0.04 1.99 1.97 1ppqA2 GLU 959 HG2 -0.03 -0.04 -0.24 -0.04 2.34 1.99 1ppqA2 GLU 959 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 1ppqA2 ALA 960 H -0.03 0.15 0.01 -0.55 8.40 7.98 1ppqA2 ALA 960 HA -0.04 0.14 0.74 -0.75 4.34 4.43 1ppqA2 ALA 960 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.35 1ppqA2 LYS 961 H -0.05 0.14 0.01 -0.55 8.42 7.97 1ppqA2 LYS 961 HA -0.09 0.15 0.73 -0.75 4.32 4.35 1ppqA2 LYS 961 HB2 -0.07 -0.21 0.21 -0.04 1.87 1.77 1ppqA2 LYS 961 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 1ppqA2 LYS 961 HG2 -0.04 0.04 -0.02 -0.04 1.46 1.40 1ppqA2 LYS 961 HG3 -0.05 0.09 -0.12 -0.04 1.46 1.34 1ppqA2 LYS 961 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1ppqA2 LYS 961 HD3 -0.03 0.06 0.00 -0.04 1.68 1.67 1ppqA2 LYS 961 HE2 -0.03 -0.01 0.11 -0.04 2.99 3.01 1ppqA2 LYS 961 HE3 -0.04 -0.12 0.14 -0.04 2.99 2.93 1ppqA2 SER 962 H -0.10 -0.09 0.13 -0.55 8.46 7.85 1ppqA2 SER 962 HA -0.10 0.23 0.60 -0.75 4.49 4.46 1ppqA2 SER 962 HB2 -0.04 -0.14 -0.02 -0.04 3.95 3.70 1ppqA2 SER 962 HB3 -0.06 0.18 0.04 -0.04 3.93 4.05 1ppqA2 CYS 963 H -0.30 -0.09 -0.10 -0.55 8.50 7.47 1ppqA2 CYS 963 HA -0.33 0.20 0.30 -0.75 4.58 3.99 1ppqA2 CYS 963 HB2 -1.08 -0.03 -0.11 -0.04 2.97 1.71 1ppqA2 CYS 963 HB3 -0.91 -0.01 -0.08 -0.04 2.97 1.93 1ppqA2 LYS 964 H -0.19 0.11 0.11 -0.55 8.42 7.90 1ppqA2 LYS 964 HA 0.05 0.15 0.55 -0.75 4.32 4.32 1ppqA2 LYS 964 HB2 0.09 -0.02 0.05 -0.04 1.87 1.94 1ppqA2 LYS 964 HB3 0.12 -0.08 0.16 -0.04 1.79 1.94 1ppqA2 LYS 964 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1ppqA2 LYS 964 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1ppqA2 LYS 964 HD2 -0.12 0.01 -0.02 -0.04 1.69 1.51 1ppqA2 LYS 964 HD3 -0.20 0.00 0.04 -0.04 1.68 1.48 1ppqA2 LYS 964 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1ppqA2 LYS 964 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.91 1ppqA2 THR 965 H 0.16 0.14 0.09 -0.55 8.28 8.12 1ppqA2 THR 965 HA 0.33 0.21 0.86 -0.75 4.39 5.04 1ppqA2 THR 965 HB 0.06 0.05 -0.03 -0.04 4.32 4.36 1ppqA2 THR 965 HG23 0.11 -0.00 -0.14 -0.04 1.22 1.14 1ppqA2 PRO 966 HA 0.13 0.07 0.30 -0.51 4.44 4.43 1ppqA2 PRO 966 HB2 0.12 0.03 -0.13 -0.04 2.28 2.25 1ppqA2 PRO 966 HB3 0.10 0.06 -0.00 -0.04 2.02 2.14 1ppqA2 PRO 966 HG2 -0.55 -0.01 -0.08 -0.04 2.03 1.34 1ppqA2 PRO 966 HG3 -0.77 0.02 -0.06 -0.04 2.03 1.17 1ppqA2 PRO 966 HD2 -0.18 0.07 0.05 -0.04 3.68 3.59 1ppqA2 PRO 966 HD3 -0.07 0.20 0.12 -0.04 3.65 3.86 1ppqA2 PRO 967 HA 0.04 0.02 0.42 -0.51 4.44 4.40 1ppqA2 PRO 967 HB2 0.02 0.07 -0.11 -0.04 2.28 2.22 1ppqA2 PRO 967 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1ppqA2 PRO 967 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1ppqA2 PRO 967 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 1ppqA2 PRO 967 HD2 0.07 0.06 0.18 -0.04 3.68 3.94 1ppqA2 PRO 967 HD3 0.09 0.14 0.16 -0.04 3.65 4.01 1ppqA2 ASP 968 H 0.01 0.08 0.12 -0.55 8.40 8.06 1ppqA2 ASP 968 HA 0.01 0.01 0.34 -0.75 4.63 4.23 1ppqA2 ASP 968 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 1ppqA2 ASP 968 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.75 1ppqA2 PRO 969 HA 0.00 0.06 0.31 -0.51 4.44 4.30 1ppqA2 PRO 969 HB2 0.02 -0.05 -0.14 -0.04 2.28 2.06 1ppqA2 PRO 969 HB3 0.00 0.04 -0.07 -0.04 2.02 1.95 1ppqA2 PRO 969 HG2 0.09 0.02 -0.09 -0.04 2.03 2.01 1ppqA2 PRO 969 HG3 0.03 0.12 -0.02 -0.04 2.03 2.11 1ppqA2 PRO 969 HD2 0.02 -0.11 -0.06 -0.04 3.68 3.48 1ppqA2 PRO 969 HD3 0.05 0.28 0.11 -0.04 3.65 4.06 1ppqA2 VAL 970 H 0.01 0.11 0.14 -0.55 8.24 7.94 1ppqA2 VAL 970 HA 0.01 0.08 0.49 -0.75 4.13 3.96 1ppqA2 VAL 970 HB 0.01 0.05 0.15 -0.04 2.12 2.29 1ppqA2 VAL 970 HG13 0.03 0.00 0.07 -0.04 0.97 1.04 1ppqA2 VAL 970 HG23 0.03 0.01 -0.02 -0.04 0.95 0.92 1ppqA2 ASN 971 H 0.00 0.15 0.20 -0.55 8.53 8.34 1ppqA2 ASN 971 HA -0.02 0.03 0.36 -0.75 4.76 4.37 1ppqA2 ASN 971 HB2 0.01 0.17 -0.04 -0.04 2.88 2.97 1ppqA2 ASN 971 HB3 -0.09 -0.05 0.24 -0.04 2.79 2.85 1ppqA2 ASN 971 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1ppqA2 ASN 971 HD22 0.06 0.00 0.01 -0.04 7.74 7.77 1ppqA2 GLY 972 H -0.01 0.37 -0.55 -0.55 8.43 7.70 1ppqA2 GLY 972 HA2 -0.01 0.03 0.57 -0.51 4.01 4.09 1ppqA2 GLY 972 HA3 0.01 0.09 0.24 -0.51 4.01 3.83 1ppqA2 MET 973 H 0.01 0.44 0.07 -0.55 8.47 8.45 1ppqA2 MET 973 HA -0.05 0.05 0.53 -0.75 4.52 4.31 1ppqA2 MET 973 HB2 -0.17 0.04 -0.00 -0.04 2.15 1.98 1ppqA2 MET 973 HB3 -0.07 0.13 -0.18 -0.04 2.03 1.87 1ppqA2 MET 973 HG2 -0.04 -0.09 -0.28 -0.04 2.63 2.17 1ppqA2 MET 973 HG3 -0.30 0.01 -0.28 -0.04 2.56 1.94 1ppqA2 MET 973 HE3 0.07 -0.01 -0.13 -0.04 2.10 1.99 1ppqA2 VAL 974 H -0.09 0.14 0.13 -0.55 8.24 7.87 1ppqA2 VAL 974 HA -0.04 0.10 0.86 -0.75 4.13 4.29 1ppqA2 VAL 974 HB 0.04 0.05 -0.07 -0.04 2.12 2.10 1ppqA2 VAL 974 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 1ppqA2 VAL 974 HG23 -0.41 -0.00 -0.21 -0.04 0.95 0.29 1ppqA2 HIS 975 H -0.09 0.51 0.25 -0.55 8.41 8.53 1ppqA2 HIS 975 HA -0.09 0.14 0.83 -0.75 4.63 4.76 1ppqA2 HIS 975 HB2 -0.14 0.12 0.23 -0.04 3.26 3.43 1ppqA2 HIS 975 HB3 -0.09 -0.02 -0.05 -0.04 3.20 3.00 1ppqA2 HIS 975 HD2 -0.06 0.04 -0.20 -0.04 6.97 6.71 1ppqA2 HIS 975 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.54 1ppqA2 VAL 976 H -0.06 0.25 0.04 -0.55 8.24 7.91 1ppqA2 VAL 976 HA -0.08 0.03 0.68 -0.75 4.13 4.00 1ppqA2 VAL 976 HB -0.02 0.04 0.12 -0.04 2.12 2.22 1ppqA2 VAL 976 HG13 0.02 0.02 -0.28 -0.04 0.97 0.69 1ppqA2 VAL 976 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1ppqA2 ILE 977 H -0.05 0.17 0.10 -0.55 8.25 7.93 1ppqA2 ILE 977 HA -0.01 0.07 0.26 -0.75 4.18 3.74 1ppqA2 ILE 977 HB -0.01 -0.14 0.21 -0.04 1.89 1.90 1ppqA2 ILE 977 HG12 -0.05 0.01 0.06 -0.04 1.49 1.47 1ppqA2 ILE 977 HG13 -0.06 0.02 0.20 -0.04 1.21 1.33 1ppqA2 ILE 977 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 1ppqA2 ILE 977 HD13 -0.05 0.08 0.19 -0.04 0.88 1.05 1ppqA2 THR 978 H 0.01 0.03 -0.02 -0.55 8.28 7.75 1ppqA2 THR 978 HA 0.01 0.26 0.91 -0.75 4.39 4.82 1ppqA2 THR 978 HB 0.01 0.06 0.02 -0.04 4.32 4.37 1ppqA2 THR 978 HG23 0.03 -0.02 0.14 -0.04 1.22 1.32 1ppqA2 ASP 979 H 0.04 0.07 0.14 -0.55 8.40 8.10 1ppqA2 ASP 979 HA 0.04 0.31 0.84 -0.75 4.63 5.07 1ppqA2 ASP 979 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 1ppqA2 ASP 979 HB3 0.03 -0.07 0.09 -0.04 2.70 2.70 1ppqA2 ILE 980 H 0.05 0.20 0.01 -0.55 8.25 7.96 1ppqA2 ILE 980 HA 0.22 0.19 0.89 -0.75 4.18 4.73 1ppqA2 ILE 980 HB 0.08 0.02 0.15 -0.04 1.89 2.10 1ppqA2 ILE 980 HG12 0.21 0.02 -0.25 -0.04 1.49 1.43 1ppqA2 ILE 980 HG13 0.10 -0.11 -0.28 -0.04 1.21 0.88 1ppqA2 ILE 980 HG23 0.28 -0.01 -0.08 -0.04 0.93 1.09 1ppqA2 ILE 980 HD13 0.12 0.02 -0.12 -0.04 0.88 0.86 1ppqA2 GLN 981 H 0.04 0.17 -0.16 -0.55 8.47 7.98 1ppqA2 GLN 981 HA -0.06 0.13 1.00 -0.75 4.36 4.67 1ppqA2 GLN 981 HB2 -0.00 0.05 0.01 -0.04 2.15 2.16 1ppqA2 GLN 981 HB3 -0.03 -0.05 0.19 -0.04 2.02 2.09 1ppqA2 GLN 981 HG2 -0.02 0.09 -0.05 -0.04 2.40 2.38 1ppqA2 GLN 981 HG3 0.01 -0.14 -0.24 -0.04 2.39 1.97 1ppqA2 GLN 981 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1ppqA2 GLN 981 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1ppqA2 VAL 982 H -0.06 0.08 0.20 -0.55 8.24 7.91 1ppqA2 VAL 982 HA -0.11 0.23 0.57 -0.75 4.13 4.06 1ppqA2 VAL 982 HB -0.08 -0.06 0.14 -0.04 2.12 2.08 1ppqA2 VAL 982 HG13 -0.03 -0.00 0.09 -0.04 0.97 0.98 1ppqA2 VAL 982 HG23 -0.04 0.06 0.01 -0.04 0.95 0.94 1ppqA2 GLY 983 H -0.03 0.48 0.29 -0.55 8.43 8.62 1ppqA2 GLY 983 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1ppqA2 GLY 983 HA3 0.01 0.14 0.70 -0.51 4.01 4.35 1ppqA2 SER 984 H 0.03 0.21 -0.57 -0.55 8.46 7.58 1ppqA2 SER 984 HA 0.07 0.07 0.45 -0.75 4.49 4.33 1ppqA2 SER 984 HB2 0.06 -0.06 0.01 -0.04 3.95 3.92 1ppqA2 SER 984 HB3 0.14 0.08 0.08 -0.04 3.93 4.19 1ppqA2 ARG 985 H 0.09 0.14 0.19 -0.55 8.46 8.32 1ppqA2 ARG 985 HA 0.21 0.29 1.14 -0.75 4.34 5.23 1ppqA2 ARG 985 HB2 0.09 0.03 -0.06 -0.04 1.90 1.92 1ppqA2 ARG 985 HB3 0.04 -0.06 0.21 -0.04 1.80 1.95 1ppqA2 ARG 985 HG2 0.01 0.06 -0.10 -0.04 1.67 1.60 1ppqA2 ARG 985 HG3 0.09 0.13 0.05 -0.04 1.67 1.90 1ppqA2 ARG 985 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1ppqA2 ARG 985 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1ppqA2 ILE 986 H -0.06 0.19 0.20 -0.55 8.25 8.02 1ppqA2 ILE 986 HA -0.12 0.10 0.91 -0.75 4.18 4.31 1ppqA2 ILE 986 HB -0.35 0.32 0.26 -0.04 1.89 2.08 1ppqA2 ILE 986 HG12 -1.00 -0.04 0.00 -0.04 1.49 0.40 1ppqA2 ILE 986 HG13 -0.86 -0.03 -0.29 -0.04 1.21 -0.01 1ppqA2 ILE 986 HG23 -0.11 -0.07 0.02 -0.04 0.93 0.73 1ppqA2 ILE 986 HD13 -1.05 0.01 -0.14 -0.04 0.88 -0.34 1ppqA2 THR 987 H -0.23 0.35 0.33 -0.55 8.28 8.19 1ppqA2 THR 987 HA -0.20 0.19 1.08 -0.75 4.39 4.71 1ppqA2 THR 987 HB -0.11 0.17 0.17 -0.04 4.32 4.51 1ppqA2 THR 987 HG23 -0.10 -0.00 -0.07 -0.04 1.22 1.01 1ppqA2 TYR 988 H 0.04 0.41 -0.02 -0.55 8.29 8.17 1ppqA2 TYR 988 HA 0.01 0.10 0.86 -0.75 4.56 4.78 1ppqA2 TYR 988 HB2 -0.04 -0.13 -0.02 -0.04 3.06 2.83 1ppqA2 TYR 988 HB3 -0.03 0.06 0.05 -0.04 2.98 3.02 1ppqA2 TYR 988 HD2 -0.08 -0.04 -0.27 -0.04 7.15 6.72 1ppqA2 TYR 988 HE2 -0.16 0.03 -0.38 -0.04 6.85 6.30 1ppqA2 SER 989 H 0.18 0.31 0.23 -0.55 8.46 8.63 1ppqA2 SER 989 HA 0.07 0.07 0.50 -0.75 4.49 4.38 1ppqA2 SER 989 HB2 0.09 -0.01 0.10 -0.04 3.95 4.09 1ppqA2 SER 989 HB3 0.09 0.11 -0.16 -0.04 3.93 3.93 1ppqA2 CYS 990 H 0.04 0.26 0.15 -0.55 8.50 8.40 1ppqA2 CYS 990 HA 0.01 0.04 0.64 -0.75 4.58 4.52 1ppqA2 CYS 990 HB2 0.03 -0.03 -0.36 -0.04 2.97 2.57 1ppqA2 CYS 990 HB3 0.03 0.10 -0.18 -0.04 2.97 2.88 1ppqA2 THR 991 H -0.08 0.40 0.18 -0.55 8.28 8.23 1ppqA2 THR 991 HA -0.07 -0.03 0.48 -0.75 4.39 4.01 1ppqA2 THR 991 HB -0.14 0.11 0.23 -0.04 4.32 4.49 1ppqA2 THR 991 HG23 -0.53 -0.02 0.06 -0.04 1.22 0.69 1ppqA2 THR 992 H -0.06 0.07 0.20 -0.55 8.28 7.94 1ppqA2 THR 992 HA -0.02 0.06 0.36 -0.75 4.39 4.03 1ppqA2 THR 992 HB -0.02 0.02 0.15 -0.04 4.32 4.44 1ppqA2 THR 992 HG23 -0.03 -0.01 0.11 -0.04 1.22 1.26 1ppqA2 GLY 993 H 0.02 0.17 0.09 -0.55 8.43 8.16 1ppqA2 GLY 993 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 1ppqA2 GLY 993 HA3 0.10 0.15 0.91 -0.51 4.01 4.65 1ppqA2 HIS 994 H 0.14 0.25 -0.26 -0.55 8.41 8.00 1ppqA2 HIS 994 HA 0.00 0.12 0.31 -0.75 4.63 4.30 1ppqA2 HIS 994 HB2 0.00 0.05 -0.11 -0.04 3.26 3.17 1ppqA2 HIS 994 HB3 -0.00 -0.05 -0.51 -0.04 3.20 2.59 1ppqA2 HIS 994 HD2 -0.00 0.06 -0.10 -0.04 6.97 6.88 1ppqA2 HIS 994 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 1ppqA2 ARG 995 H 0.04 0.50 0.22 -0.55 8.46 8.67 1ppqA2 ARG 995 HA 0.04 0.09 0.62 -0.75 4.34 4.33 1ppqA2 ARG 995 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1ppqA2 ARG 995 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 1ppqA2 ARG 995 HG2 0.02 0.08 0.06 -0.04 1.67 1.79 1ppqA2 ARG 995 HG3 0.01 -0.02 0.02 -0.04 1.67 1.63 1ppqA2 ARG 995 HD2 0.03 0.06 -0.05 -0.04 3.22 3.21 1ppqA2 ARG 995 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1ppqA2 LEU 996 H 0.03 0.14 0.13 -0.55 8.37 8.13 1ppqA2 LEU 996 HA 0.02 0.24 0.58 -0.75 4.35 4.43 1ppqA2 LEU 996 HB2 0.03 0.07 0.04 -0.04 1.64 1.73 1ppqA2 LEU 996 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 1ppqA2 LEU 996 HG 0.03 -0.01 -0.08 -0.04 1.64 1.53 1ppqA2 LEU 996 HD13 -0.03 -0.01 -0.35 -0.04 0.93 0.50 1ppqA2 LEU 996 HD23 -0.01 0.07 -0.15 -0.04 0.89 0.76 1ppqA2 ILE 997 H -0.01 0.61 0.28 -0.55 8.25 8.58 1ppqA2 ILE 997 HA -0.00 0.16 0.70 -0.75 4.18 4.28 1ppqA2 ILE 997 HB -0.02 -0.17 0.30 -0.04 1.89 1.96 1ppqA2 ILE 997 HG12 -0.01 0.10 -0.05 -0.04 1.49 1.50 1ppqA2 ILE 997 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.08 1ppqA2 ILE 997 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.88 1ppqA2 ILE 997 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 1ppqA2 GLY 998 H 0.01 0.43 -0.05 -0.55 8.43 8.28 1ppqA2 GLY 998 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 1ppqA2 GLY 998 HA3 -0.02 0.03 0.52 -0.51 4.01 4.03 1ppqA2 HIS 999 H 0.06 0.02 0.16 -0.55 8.41 8.11 1ppqA2 HIS 999 HA 0.02 0.21 0.65 -0.75 4.63 4.75 1ppqA2 HIS 999 HB2 0.02 0.05 -0.19 -0.04 3.26 3.10 1ppqA2 HIS 999 HB3 0.05 0.05 0.04 -0.04 3.20 3.30 1ppqA2 HIS 999 HD2 0.02 0.04 0.12 -0.04 6.97 7.10 1ppqA2 HIS 999 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1ppqA2 SER 1000 H 0.04 -0.06 0.09 -0.55 8.46 7.99 1ppqA2 SER 1000 HA 0.14 -0.01 0.29 -0.75 4.49 4.15 1ppqA2 SER 1000 HB2 0.03 0.12 0.20 -0.04 3.95 4.26 1ppqA2 SER 1000 HB3 0.02 -0.05 -0.06 -0.04 3.93 3.81 1ppqA2 SER 1001 H 0.17 0.04 -0.42 -0.55 8.46 7.71 1ppqA2 SER 1001 HA 0.02 0.14 0.64 -0.75 4.49 4.53 1ppqA2 SER 1001 HB2 -0.11 0.15 -0.02 -0.04 3.95 3.92 1ppqA2 SER 1001 HB3 -0.15 -0.02 -0.09 -0.04 3.93 3.62 1ppqA2 ALA 1002 H 0.01 0.57 0.27 -0.55 8.40 8.70 1ppqA2 ALA 1002 HA 0.25 0.02 0.66 -0.75 4.34 4.52 1ppqA2 ALA 1002 HB3 0.23 0.01 -0.11 -0.04 1.41 1.50 1ppqA2 GLU 1003 H 0.38 -0.01 0.25 -0.55 8.60 8.68 1ppqA2 GLU 1003 HA 0.40 0.39 1.06 -0.75 4.29 5.38 1ppqA2 GLU 1003 HB2 0.16 0.05 -0.10 -0.04 2.09 2.15 1ppqA2 GLU 1003 HB3 0.15 -0.08 0.08 -0.04 1.99 2.10 1ppqA2 GLU 1003 HG2 0.07 -0.04 -0.34 -0.04 2.34 1.99 1ppqA2 GLU 1003 HG3 0.11 0.26 -0.11 -0.04 2.34 2.56 1ppqA2 CYS 1004 H 0.11 0.45 0.14 -0.55 8.50 8.66 1ppqA2 CYS 1004 HA -0.64 0.12 0.33 -0.75 4.58 3.64 1ppqA2 CYS 1004 HB2 -1.09 0.05 -0.04 -0.04 2.97 1.85 1ppqA2 CYS 1004 HB3 -0.26 0.05 0.17 -0.04 2.97 2.89 1ppqA2 ILE 1005 H -0.15 0.65 0.41 -0.55 8.25 8.61 1ppqA2 ILE 1005 HA -0.06 0.08 0.89 -0.75 4.18 4.34 1ppqA2 ILE 1005 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 1ppqA2 ILE 1005 HG12 0.04 0.16 0.15 -0.04 1.49 1.80 1ppqA2 ILE 1005 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.04 1ppqA2 ILE 1005 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.61 1ppqA2 ILE 1005 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1ppqA2 LEU 1006 H -0.04 0.16 0.11 -0.55 8.37 8.05 1ppqA2 LEU 1006 HA -0.03 0.10 0.71 -0.75 4.35 4.37 1ppqA2 LEU 1006 HB2 -0.02 -0.01 0.20 -0.04 1.64 1.76 1ppqA2 LEU 1006 HB3 -0.02 0.11 0.02 -0.04 1.64 1.70 1ppqA2 LEU 1006 HG -0.07 -0.10 -0.08 -0.04 1.64 1.35 1ppqA2 LEU 1006 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 1ppqA2 LEU 1006 HD23 -0.05 0.13 -0.17 -0.04 0.89 0.76 1ppqA2 SER 1007 H 0.02 0.30 0.16 -0.55 8.46 8.39 1ppqA2 SER 1007 HA 0.01 0.19 0.79 -0.75 4.49 4.73 1ppqA2 SER 1007 HB2 0.03 0.03 0.05 -0.04 3.95 4.03 1ppqA2 SER 1007 HB3 0.02 -0.00 0.16 -0.04 3.93 4.07 1ppqA2 GLY 1008 H 0.02 0.09 -0.31 -0.55 8.43 7.68 1ppqA2 GLY 1008 HA2 0.01 0.12 0.33 -0.51 4.01 3.96 1ppqA2 GLY 1008 HA3 0.02 -0.00 0.44 -0.51 4.01 3.96 1ppqA2 ASN 1009 H 0.03 0.17 0.13 -0.55 8.53 8.31 1ppqA2 ASN 1009 HA 0.01 0.20 0.68 -0.75 4.76 4.89 1ppqA2 ASN 1009 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 1ppqA2 ASN 1009 HB3 0.02 -0.00 0.05 -0.04 2.79 2.82 1ppqA2 ASN 1009 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1ppqA2 ASN 1009 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1ppqA2 THR 1010 H 0.06 0.03 -0.15 -0.55 8.28 7.67 1ppqA2 THR 1010 HA -0.03 0.23 0.76 -0.75 4.39 4.60 1ppqA2 THR 1010 HB 0.29 -0.05 -0.07 -0.04 4.32 4.44 1ppqA2 THR 1010 HG23 -0.21 0.04 -0.12 -0.04 1.22 0.89 1ppqA2 ALA 1011 H -0.15 0.26 0.02 -0.55 8.40 7.98 1ppqA2 ALA 1011 HA -0.11 0.05 0.49 -0.75 4.34 4.02 1ppqA2 ALA 1011 HB3 -0.20 0.05 -0.13 -0.04 1.41 1.09 1ppqA2 HIS 1012 H -0.03 0.36 0.36 -0.55 8.41 8.56 1ppqA2 HIS 1012 HA -0.25 0.11 0.79 -0.75 4.63 4.53 1ppqA2 HIS 1012 HB2 -0.01 0.03 0.00 -0.04 3.26 3.25 1ppqA2 HIS 1012 HB3 0.05 0.01 0.09 -0.04 3.20 3.30 1ppqA2 HIS 1012 HD2 -0.03 0.23 -0.29 -0.04 6.97 6.84 1ppqA2 HIS 1012 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 1ppqA2 TRP 1013 H 0.26 0.13 0.06 -0.55 7.97 7.88 1ppqA2 TRP 1013 HA 0.08 0.15 0.50 -0.75 4.62 4.59 1ppqA2 TRP 1013 HB2 0.13 0.14 -0.03 -0.04 3.23 3.43 1ppqA2 TRP 1013 HB3 0.14 -0.14 -0.05 -0.04 3.23 3.14 1ppqA2 TRP 1013 HD1 0.12 0.00 -0.12 -0.04 7.22 7.18 1ppqA2 TRP 1013 HE1 0.04 0.31 -0.29 -0.04 10.20 10.22 1ppqA2 TRP 1013 HE3 0.06 -0.15 -0.55 -0.04 7.59 6.90 1ppqA2 TRP 1013 HZ2 -0.00 0.17 -0.08 -0.04 7.44 7.49 1ppqA2 TRP 1013 HZ3 0.00 0.06 -0.14 -0.04 7.13 7.01 1ppqA2 TRP 1013 HH2 -0.01 -0.00 -0.07 -0.04 7.19 7.07 1ppqA2 SER 1014 H 0.31 0.10 0.28 -0.55 8.46 8.61 1ppqA2 SER 1014 HA 0.12 0.08 0.32 -0.75 4.49 4.26 1ppqA2 SER 1014 HB2 0.13 0.07 0.20 -0.04 3.95 4.30 1ppqA2 SER 1014 HB3 0.18 -0.19 0.26 -0.04 3.93 4.15 1ppqA2 THR 1015 H 0.20 -0.06 0.09 -0.55 8.28 7.95 1ppqA2 THR 1015 HA 0.07 -0.01 0.38 -0.75 4.39 4.08 1ppqA2 THR 1015 HB 0.04 0.00 0.07 -0.04 4.32 4.39 1ppqA2 THR 1015 HG23 0.16 -0.04 0.07 -0.04 1.22 1.38 1ppqA2 LYS 1016 H 0.02 0.01 0.17 -0.55 8.42 8.07 1ppqA2 LYS 1016 HA 0.03 0.13 0.45 -0.75 4.32 4.18 1ppqA2 LYS 1016 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 1ppqA2 LYS 1016 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1ppqA2 LYS 1016 HG2 -0.03 0.10 -0.38 -0.04 1.46 1.10 1ppqA2 LYS 1016 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.35 1ppqA2 LYS 1016 HD2 -0.00 -0.18 0.13 -0.04 1.69 1.60 1ppqA2 LYS 1016 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 1ppqA2 LYS 1016 HE2 0.01 0.04 0.09 -0.04 2.99 3.08 1ppqA2 LYS 1016 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 1ppqA2 PRO 1017 HA -0.12 0.04 0.35 -0.51 4.44 4.20 1ppqA2 PRO 1017 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.33 1ppqA2 PRO 1017 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 1ppqA2 PRO 1017 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1ppqA2 PRO 1017 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1ppqA2 PRO 1017 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1ppqA2 PRO 1017 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 1ppqA2 PRO 1018 HA -0.13 0.24 0.38 -0.51 4.44 4.42 1ppqA2 PRO 1018 HB2 -0.24 0.01 -0.09 -0.04 2.28 1.93 1ppqA2 PRO 1018 HB3 -0.20 -0.13 -0.03 -0.04 2.02 1.63 1ppqA2 PRO 1018 HG2 -1.50 -0.05 -0.01 -0.04 2.03 0.43 1ppqA2 PRO 1018 HG3 -0.59 -0.01 0.05 -0.04 2.03 1.43 1ppqA2 PRO 1018 HD2 -0.52 0.08 0.12 -0.04 3.68 3.32 1ppqA2 PRO 1018 HD3 -0.50 0.23 0.10 -0.04 3.65 3.44 1ppqA2 ILE 1019 H -0.05 0.16 0.27 -0.55 8.25 8.09 1ppqA2 ILE 1019 HA -0.02 0.21 0.90 -0.75 4.18 4.51 1ppqA2 ILE 1019 HB -0.02 -0.05 0.02 -0.04 1.89 1.81 1ppqA2 ILE 1019 HG12 -0.03 0.07 -0.05 -0.04 1.49 1.44 1ppqA2 ILE 1019 HG13 -0.02 -0.03 -0.02 -0.04 1.21 1.10 1ppqA2 ILE 1019 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.89 1ppqA2 ILE 1019 HD13 -0.03 0.08 -0.21 -0.04 0.88 0.68 1ppqA2 CYS 1020 H 0.02 0.17 0.07 -0.55 8.50 8.20 1ppqA2 CYS 1020 HA 0.06 0.26 0.77 -0.75 4.58 4.91 1ppqA2 CYS 1020 HB2 0.10 -0.04 0.13 -0.04 2.97 3.13 1ppqA2 CYS 1020 HB3 0.24 -0.01 -0.08 -0.04 2.97 3.07 1ppqA2 GLN 1021 H 0.01 0.65 0.06 -0.55 8.47 8.64 1ppqA2 GLN 1021 HA -0.05 0.01 0.49 -0.75 4.36 4.05 1ppqA2 GLN 1021 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.12 1ppqA2 GLN 1021 HB3 -0.01 -0.04 0.21 -0.04 2.02 2.14 1ppqA2 GLN 1021 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 1ppqA2 GLN 1021 HG3 -0.05 0.13 -0.19 -0.04 2.39 2.23 1ppqA2 GLN 1021 HE21 -0.05 0.12 -0.02 -0.04 6.97 6.98 1ppqA2 GLN 1021 HE22 -0.04 -0.06 0.00 -0.04 7.69 7.56 1ppqA2 ARG 1022 H -0.18 0.18 0.29 -0.55 8.46 8.19 1ppqA2 ARG 1022 HA -1.30 -0.03 0.35 -0.75 4.34 2.60 1ppqA2 ARG 1022 HB2 -0.19 0.01 0.08 -0.04 1.90 1.76 1ppqA2 ARG 1022 HB3 -0.32 -0.05 -0.01 -0.04 1.80 1.37 1ppqA2 ARG 1022 HG2 -0.43 -0.01 0.04 -0.04 1.67 1.23 1ppqA2 ARG 1022 HG3 -0.17 0.11 0.16 -0.04 1.67 1.73 1ppqA2 ARG 1022 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 1ppqA2 ARG 1022 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1ppqA2 ILE 1023 H -0.28 0.04 0.11 -0.55 8.25 7.58 1ppqA2 ILE 1023 HA -0.06 0.21 0.83 -0.75 4.18 4.41 1ppqA2 ILE 1023 HB 0.04 -0.03 0.02 -0.04 1.89 1.87 1ppqA2 ILE 1023 HG12 0.02 -0.12 -0.19 -0.04 1.49 1.15 1ppqA2 ILE 1023 HG13 0.04 0.23 -0.08 -0.04 1.21 1.35 1ppqA2 ILE 1023 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1ppqA2 ILE 1023 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 1ppqA2 PRO 1024 HA 0.01 0.11 0.20 -0.51 4.44 4.24 1ppqA2 PRO 1024 HB2 0.03 0.02 0.05 -0.04 2.28 2.35 1ppqA2 PRO 1024 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1ppqA2 PRO 1024 HG2 0.13 0.06 0.06 -0.04 2.03 2.23 1ppqA2 PRO 1024 HG3 0.06 0.07 0.05 -0.04 2.03 2.17 1ppqA2 PRO 1024 HD2 0.01 0.01 0.14 -0.04 3.68 3.79 1ppqA2 PRO 1024 HD3 0.08 0.13 0.15 -0.04 3.65 3.97